(1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one

C15H18O4 — CID 58065046

IUPAC(1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one
SMILESCC1(C)C2C[C@@H]1C(=O)C[C@H]2c1c(O)cc(O)cc1O
InChIInChI=1S/C15H18O4/c1-15(2)9-6-10(15)11(17)5-8(9)14-12(18)3-7(16)4-13(14)19/h3-4,8-10,16,18-19H,5-6H2,1-2H3/t8-,9?,10-/m1/s1
InChIKeyGENQGCFQVKVMRB-RCAUJQPQSA-N
MW262.30 g/mol
LogP2.52
Rot. Bonds1

About (1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one

(1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one (PubChem CID 58065046) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one
PubChem CID58065046
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one
SMILESCC1(C)C2C[C@@H]1C(=O)C[C@H]2c1c(O)cc(O)cc1O
InChIInChI=1S/C15H18O4/c1-15(2)9-6-10(15)11(17)5-8(9)14-12(18)3-7(16)4-13(14)19/h3-4,8-10,16,18-19H,5-6H2,1-2H3/t8-,9?,10-/m1/s1
InChIKeyGENQGCFQVKVMRB-RCAUJQPQSA-N
XLogP2.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one?
The IUPAC name of (1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one (CID 58065046) is (1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one?
The canonical SMILES for (1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one is CC1(C)C2C[C@@H]1C(=O)C[C@H]2c1c(O)cc(O)cc1O.
What is the InChIKey of (1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one?
The InChIKey is GENQGCFQVKVMRB-RCAUJQPQSA-N. The full InChI is InChI=1S/C15H18O4/c1-15(2)9-6-10(15)11(17)5-8(9)14-12(18)3-7(16)4-13(14)19/h3-4,8-10,16,18-19H,5-6H2,1-2H3/t8-,9?,10-/m1/s1.
What are the key properties of (1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one?
(1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one has a molecular weight of 262.30 g/mol, XLogP of 2.52, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 58065046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).